MMsINC Database Search


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MMsINC code: MMs02794757

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

Oc1ccc(cc1Nc1ncnc(c1)-c1ccccc1)C

InChI:

InChI=1/C17H15N3O/c1-12-7-8-16(21)15(9-12)20-17-10-14(18-11-19-17)13-5-3-2-4-6-13/h2-11,21H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0506 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.72647	SlogP: 3.90122	Reactive groups: 0

Topological Properties
Globularity: 0.01618	Sterimol/B1: 2.20742	Sterimol/B2: 2.55293	Sterimol/B3: 3.34588
Sterimol/B4: 7.11234	Sterimol/L: 16.5254

Surface and Volume Properties
Accessible surface: 524.501	Positive charged surface: 315.551	Negative charged surface: 203.839	Volume: 273.5
Hydrophobic surface: 407.895	Hydrophilic surface: 116.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.